REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p7l_1_F DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 I N 2.887 123.446 120.570 -0.019 0.000 3.015 2 I HA -0.086 4.085 4.170 0.003 0.000 0.309 2 I C 1.268 177.374 176.117 -0.018 0.000 1.229 2 I CA 0.839 62.125 61.300 -0.023 0.000 1.430 2 I CB 0.641 38.621 38.000 -0.034 0.000 1.347 2 I HN 0.878 nan 8.210 nan 0.000 0.544 3 S N 3.971 119.663 115.700 -0.013 0.000 2.524 3 S HA 0.408 4.880 4.470 0.003 0.000 0.216 3 S C 0.697 175.292 174.600 -0.009 0.000 0.987 3 S CA 0.180 58.377 58.200 -0.007 0.000 0.909 3 S CB 0.607 63.809 63.200 0.003 0.000 0.781 3 S HN 1.057 nan 8.310 nan 0.000 0.521 4 G N 0.579 109.368 108.800 -0.018 0.000 2.350 4 G HA2 0.299 4.260 3.960 0.003 0.000 0.276 4 G HA3 0.299 4.260 3.960 0.003 0.000 0.276 4 G C -1.844 173.033 174.900 -0.037 0.000 1.313 4 G CA -0.606 44.480 45.100 -0.024 0.000 0.903 4 G HN 0.399 nan 8.290 nan 0.000 0.490 5 L N 1.088 122.288 121.223 -0.038 0.000 2.380 5 L HA 0.675 5.016 4.340 0.003 0.000 0.273 5 L C 1.685 178.539 176.870 -0.026 0.000 1.138 5 L CA 1.161 55.963 54.840 -0.064 0.000 0.832 5 L CB 1.641 43.661 42.059 -0.066 0.000 1.124 5 L HN 0.803 nan 8.230 nan 0.000 0.454 6 S N 3.603 119.251 115.700 -0.087 0.000 2.444 6 S HA 0.189 4.661 4.470 0.003 0.000 0.223 6 S C 0.074 174.681 174.600 0.011 0.000 1.054 6 S CA 0.619 58.822 58.200 0.006 0.000 0.947 6 S CB -0.093 63.072 63.200 -0.059 0.000 0.850 6 S HN 0.890 nan 8.310 nan 0.000 0.527 7 H N -1.621 117.263 119.070 -0.310 0.000 2.921 7 H HA 0.389 4.946 4.556 0.002 0.000 0.287 7 H C -1.802 173.310 175.328 -0.360 0.000 1.434 7 H CA -0.884 54.893 56.048 -0.452 0.000 1.178 7 H CB -0.098 28.900 29.762 -1.273 0.000 1.836 7 H HN 0.252 nan 8.280 nan 0.000 0.495 8 I N 1.459 121.908 120.570 -0.201 0.000 2.465 8 I HA 0.321 4.492 4.170 0.003 0.000 0.291 8 I C -0.336 175.735 176.117 -0.078 0.000 1.014 8 I CA -0.481 60.713 61.300 -0.176 0.000 1.093 8 I CB 2.222 40.152 38.000 -0.116 0.000 1.267 8 I HN 0.518 nan 8.210 nan 0.000 0.431 9 T N 7.020 121.527 114.554 -0.077 0.000 2.779 9 T HA 0.641 4.993 4.350 0.003 0.000 0.280 9 T C -0.384 174.301 174.700 -0.025 0.000 0.987 9 T CA -0.444 61.652 62.100 -0.006 0.000 0.966 9 T CB 1.047 69.927 68.868 0.020 0.000 0.933 9 T HN 0.254 nan 8.240 nan 0.000 0.442 10 L N 3.767 125.000 121.223 0.016 0.000 2.362 10 L HA 0.626 4.968 4.340 0.003 0.000 0.271 10 L C -0.673 176.279 176.870 0.136 0.000 1.002 10 L CA -1.265 53.575 54.840 -0.001 0.000 0.818 10 L CB 1.715 43.719 42.059 -0.093 0.000 1.298 10 L HN 0.388 nan 8.230 nan 0.000 0.420 11 I N 3.726 124.428 120.570 0.219 0.000 2.354 11 I HA 0.523 4.694 4.170 0.003 0.000 0.292 11 I C -0.047 176.211 176.117 0.234 0.000 0.989 11 I CA -0.633 60.784 61.300 0.195 0.000 1.188 11 I CB 1.596 39.681 38.000 0.141 0.000 1.342 11 I HN 0.297 nan 8.210 nan 0.000 0.457 12 V N 3.856 123.878 119.914 0.181 0.000 3.007 12 V HA 0.547 4.669 4.120 0.003 0.000 0.311 12 V C 0.757 176.920 176.094 0.116 0.000 1.120 12 V CA -0.914 61.479 62.300 0.156 0.000 0.980 12 V CB 2.071 34.006 31.823 0.187 0.000 1.033 12 V HN 0.817 nan 8.190 nan 0.000 0.429 13 K N 0.517 120.973 120.400 0.094 0.000 2.167 13 K HA 0.091 4.412 4.320 0.003 0.000 0.203 13 K C 0.225 176.873 176.600 0.080 0.000 1.052 13 K CA 1.242 57.573 56.287 0.075 0.000 0.956 13 K CB 0.223 32.756 32.500 0.055 0.000 0.735 13 K HN 0.708 nan 8.250 nan 0.000 0.451 14 D N 1.133 121.593 120.400 0.101 0.000 2.440 14 D HA 0.116 4.757 4.640 0.003 0.000 0.252 14 D C 1.001 177.381 176.300 0.132 0.000 1.180 14 D CA -0.384 53.673 54.000 0.095 0.000 0.894 14 D CB 1.254 42.092 40.800 0.063 0.000 1.111 14 D HN -0.062 nan 8.370 nan 0.000 0.544 15 L N 3.282 124.583 121.223 0.131 0.000 1.990 15 L HA -0.220 4.122 4.340 0.003 0.000 0.213 15 L C 1.725 178.704 176.870 0.182 0.000 1.072 15 L CA 1.588 56.527 54.840 0.166 0.000 0.755 15 L CB -0.818 41.332 42.059 0.152 0.000 0.889 15 L HN 0.468 nan 8.230 nan 0.000 0.432 16 N N -0.553 118.232 118.700 0.142 0.000 2.069 16 N HA -0.188 4.553 4.740 0.003 0.000 0.191 16 N C 1.814 177.420 175.510 0.160 0.000 1.031 16 N CA 0.997 54.132 53.050 0.141 0.000 0.852 16 N CB 0.025 38.567 38.487 0.092 0.000 1.018 16 N HN 0.180 nan 8.380 nan 0.000 0.423 17 K N 0.321 120.803 120.400 0.136 0.000 2.103 17 K HA -0.056 4.266 4.320 0.003 0.000 0.207 17 K C 1.921 178.763 176.600 0.404 0.000 1.048 17 K CA 1.215 57.596 56.287 0.157 0.000 0.930 17 K CB -0.601 31.876 32.500 -0.037 0.000 0.716 17 K HN 0.256 nan 8.250 nan 0.000 0.444 18 T N 0.696 115.451 114.554 0.335 0.000 2.857 18 T HA -0.069 4.282 4.350 0.003 0.000 0.266 18 T C 1.863 176.693 174.700 0.218 0.000 1.048 18 T CA 1.521 63.794 62.100 0.288 0.000 1.139 18 T CB -0.214 68.766 68.868 0.187 0.000 0.874 18 T HN 0.262 nan 8.240 nan 0.000 0.455 19 T N 2.179 116.860 114.554 0.211 0.000 2.665 19 T HA -0.132 4.220 4.350 0.003 0.000 0.268 19 T C 2.347 177.170 174.700 0.205 0.000 1.035 19 T CA 1.374 63.611 62.100 0.228 0.000 1.151 19 T CB -0.599 68.492 68.868 0.372 0.000 0.862 19 T HN 0.438 nan 8.240 nan 0.000 0.438 20 A N 1.195 124.157 122.820 0.237 0.000 1.851 20 A HA -0.075 4.247 4.320 0.003 0.000 0.216 20 A C 2.015 179.732 177.584 0.222 0.000 1.195 20 A CA 1.794 53.959 52.037 0.212 0.000 0.622 20 A CB -1.227 17.899 19.000 0.211 0.000 0.831 20 A HN 0.476 nan 8.150 nan 0.000 0.444 21 F N 0.773 120.813 119.950 0.151 0.000 2.063 21 F HA -0.276 4.253 4.527 0.004 0.000 0.298 21 F C 2.011 177.826 175.800 0.025 0.000 1.105 21 F CA 2.266 60.309 58.000 0.073 0.000 1.215 21 F CB -0.368 38.629 39.000 -0.006 0.000 0.972 21 F HN 0.173 nan 8.300 nan 0.000 0.483 22 L N -0.313 121.019 121.223 0.183 0.000 2.042 22 L HA -0.269 4.072 4.340 0.003 0.000 0.210 22 L C 2.510 179.414 176.870 0.055 0.000 1.076 22 L CA 1.766 56.646 54.840 0.067 0.000 0.749 22 L CB -0.918 40.960 42.059 -0.302 0.000 0.893 22 L HN 0.315 nan 8.230 nan 0.000 0.432 23 Q N -0.456 119.370 119.800 0.045 0.000 2.049 23 Q HA -0.125 4.217 4.340 0.003 0.000 0.198 23 Q C 2.062 178.050 176.000 -0.019 0.000 0.971 23 Q CA 1.143 56.986 55.803 0.068 0.000 0.833 23 Q CB -0.135 28.679 28.738 0.126 0.000 0.896 23 Q HN 0.490 nan 8.270 nan 0.000 0.434 24 N N 0.673 119.333 118.700 -0.067 0.000 2.104 24 N HA -0.122 4.619 4.740 0.003 0.000 0.190 24 N C 1.784 177.132 175.510 -0.271 0.000 1.024 24 N CA 1.278 54.244 53.050 -0.140 0.000 0.853 24 N CB -0.015 38.398 38.487 -0.125 0.000 1.008 24 N HN 0.306 nan 8.380 nan 0.000 0.424 25 I N -1.195 119.103 120.570 -0.453 0.000 2.512 25 I HA -0.017 4.154 4.170 0.003 0.000 0.247 25 I C 0.716 176.467 176.117 -0.610 0.000 1.094 25 I CA 0.643 61.515 61.300 -0.714 0.000 1.427 25 I CB -0.186 37.000 38.000 -1.357 0.000 1.149 25 I HN -0.117 nan 8.210 nan 0.000 0.438 26 F N 0.783 120.581 119.950 -0.252 0.000 2.660 26 F HA 0.263 4.792 4.527 0.003 0.000 0.302 26 F C 0.512 176.239 175.800 -0.122 0.000 1.103 26 F CA -0.348 57.518 58.000 -0.225 0.000 1.340 26 F CB -0.981 37.758 39.000 -0.435 0.000 1.048 26 F HN 0.032 nan 8.300 nan 0.000 0.551 27 N N 0.908 119.637 118.700 0.049 0.000 2.721 27 N HA -0.208 4.533 4.740 0.003 0.000 0.249 27 N C 0.121 175.699 175.510 0.113 0.000 1.072 27 N CA 0.450 53.536 53.050 0.062 0.000 0.710 27 N CB -0.810 37.709 38.487 0.055 0.000 0.993 27 N HN 0.383 nan 8.380 nan 0.000 0.547 28 A N 0.360 123.264 122.820 0.139 0.000 2.565 28 A HA 0.122 4.444 4.320 0.003 0.000 0.237 28 A C 0.595 178.379 177.584 0.332 0.000 1.053 28 A CA 0.369 52.531 52.037 0.209 0.000 0.755 28 A CB 0.222 19.274 19.000 0.087 0.000 0.980 28 A HN 0.432 nan 8.150 nan 0.000 0.506 29 E N 2.058 122.460 120.200 0.337 0.000 2.092 29 E HA 0.250 4.601 4.350 0.003 0.000 0.271 29 E C -0.230 176.466 176.600 0.159 0.000 0.919 29 E CA -0.340 56.196 56.400 0.226 0.000 0.760 29 E CB 0.524 30.304 29.700 0.132 0.000 1.106 29 E HN 0.735 nan 8.360 nan 0.000 0.408 30 E N 4.739 124.914 120.200 -0.041 0.000 2.344 30 E HA 0.079 4.431 4.350 0.003 0.000 0.270 30 E C 0.612 177.070 176.600 -0.237 0.000 1.021 30 E CA 0.033 56.097 56.400 -0.559 0.000 0.887 30 E CB 0.591 29.935 29.700 -0.595 0.000 0.997 30 E HN 0.734 nan 8.360 nan 0.000 0.429 31 I N 1.828 122.288 120.570 -0.184 0.000 4.338 31 I HA 0.380 4.551 4.170 0.003 0.000 0.329 31 I C -0.879 175.261 176.117 0.039 0.000 1.378 31 I CA -0.585 60.691 61.300 -0.042 0.000 1.170 31 I CB 0.597 38.598 38.000 0.002 0.000 1.206 31 I HN 0.429 nan 8.210 nan 0.000 0.432 32 Y N 0.766 120.947 120.300 -0.199 0.000 2.565 32 Y HA 0.661 5.212 4.550 0.002 0.000 0.330 32 Y C -1.667 174.062 175.900 -0.284 0.000 1.150 32 Y CA -0.890 57.053 58.100 -0.262 0.000 1.055 32 Y CB 1.882 40.093 38.460 -0.415 0.000 1.337 32 Y HN 0.013 nan 8.280 nan 0.000 0.457 33 S N 3.634 118.744 115.700 -0.984 0.000 2.572 33 S HA 0.764 5.236 4.470 0.003 0.000 0.274 33 S C -1.801 172.262 174.600 -0.894 0.000 1.150 33 S CA -0.291 57.474 58.200 -0.724 0.000 0.944 33 S CB 1.373 64.359 63.200 -0.357 0.000 1.071 33 S HN 0.838 nan 8.310 nan 0.000 0.479 34 S N 2.457 117.793 115.700 -0.607 0.000 2.595 34 S HA 0.981 5.452 4.470 0.003 0.000 0.281 34 S C -0.484 174.020 174.600 -0.160 0.000 1.117 34 S CA 0.339 58.307 58.200 -0.385 0.000 0.873 34 S CB 1.490 64.517 63.200 -0.289 0.000 1.108 34 S HN 1.964 nan 8.310 nan 0.000 0.477 35 G N 2.068 110.809 108.800 -0.099 0.000 2.306 35 G HA2 0.377 4.339 3.960 0.003 0.000 0.340 35 G HA3 0.377 4.339 3.960 0.003 0.000 0.340 35 G C -2.279 172.602 174.900 -0.031 0.000 1.630 35 G CA -0.610 44.470 45.100 -0.034 0.000 0.937 35 G HN 0.731 nan 8.290 nan 0.000 0.693 36 D N 0.648 121.055 120.400 0.012 0.000 2.548 36 D HA 0.339 4.980 4.640 0.003 0.000 0.214 36 D C 0.917 177.265 176.300 0.080 0.000 1.345 36 D CA -0.681 53.332 54.000 0.021 0.000 0.945 36 D CB 1.299 42.086 40.800 -0.022 0.000 1.499 36 D HN 0.162 nan 8.370 nan 0.000 0.579 37 K N 0.813 121.249 120.400 0.062 0.000 2.365 37 K HA 0.000 4.322 4.320 0.003 0.000 0.199 37 K C 1.649 178.303 176.600 0.090 0.000 1.045 37 K CA 0.975 57.303 56.287 0.069 0.000 0.962 37 K CB -0.318 32.209 32.500 0.045 0.000 0.759 37 K HN 0.596 nan 8.250 nan 0.000 0.469 38 T N -2.676 111.948 114.554 0.116 0.000 3.113 38 T HA 0.038 4.390 4.350 0.003 0.000 0.256 38 T C 1.140 175.995 174.700 0.258 0.000 1.131 38 T CA 0.281 62.468 62.100 0.145 0.000 1.074 38 T CB -0.152 68.797 68.868 0.134 0.000 0.944 38 T HN -0.041 nan 8.240 nan 0.000 0.516 39 F N 1.237 121.189 119.950 0.003 0.000 2.729 39 F HA 0.468 4.997 4.527 0.005 0.000 0.315 39 F C 0.896 176.702 175.800 0.009 0.000 1.102 39 F CA -1.187 56.816 58.000 0.005 0.000 1.204 39 F CB 0.344 39.346 39.000 0.004 0.000 1.052 39 F HN 0.084 nan 8.300 nan 0.000 0.551 40 S N 1.249 117.024 115.700 0.125 0.000 3.749 40 S HA -0.192 4.280 4.470 0.003 0.000 0.348 40 S C -0.322 174.331 174.600 0.088 0.000 1.045 40 S CA 0.286 58.528 58.200 0.069 0.000 1.051 40 S CB -1.878 61.331 63.200 0.014 0.000 0.898 40 S HN 0.234 nan 8.310 nan 0.000 0.472 41 L N 1.451 122.743 121.223 0.115 0.000 2.319 41 L HA 0.421 4.763 4.340 0.003 0.000 0.281 41 L C 0.555 177.469 176.870 0.074 0.000 1.005 41 L CA -0.413 54.487 54.840 0.102 0.000 0.828 41 L CB 1.798 43.931 42.059 0.123 0.000 1.227 41 L HN 0.112 nan 8.230 nan 0.000 0.415 42 S N 2.063 117.805 115.700 0.070 0.000 2.560 42 S HA 0.233 4.705 4.470 0.003 0.000 0.284 42 S C 0.578 175.215 174.600 0.062 0.000 1.327 42 S CA -0.404 57.835 58.200 0.065 0.000 1.055 42 S CB 0.768 64.011 63.200 0.072 0.000 0.868 42 S HN 0.571 nan 8.310 nan 0.000 0.506 43 K N 2.175 122.609 120.400 0.056 0.000 2.414 43 K HA 0.302 4.623 4.320 0.003 0.000 0.272 43 K C 0.099 176.744 176.600 0.076 0.000 0.993 43 K CA -0.022 56.292 56.287 0.044 0.000 0.964 43 K CB 0.172 32.699 32.500 0.046 0.000 0.925 43 K HN 0.797 nan 8.250 nan 0.000 0.487 44 E N 0.544 120.777 120.200 0.055 0.000 2.352 44 E HA 0.407 4.759 4.350 0.003 0.000 0.280 44 E C -1.490 175.162 176.600 0.087 0.000 0.930 44 E CA -0.633 55.844 56.400 0.128 0.000 0.765 44 E CB 1.307 31.107 29.700 0.166 0.000 1.219 44 E HN 0.558 nan 8.360 nan 0.000 0.434 45 K N 3.198 123.753 120.400 0.259 0.000 2.469 45 K HA 0.452 4.774 4.320 0.003 0.000 0.254 45 K C -1.193 175.786 176.600 0.632 0.000 0.939 45 K CA -0.638 55.802 56.287 0.254 0.000 0.812 45 K CB 1.876 34.533 32.500 0.261 0.000 1.301 45 K HN 0.356 nan 8.250 nan 0.000 0.433 46 F N 2.354 122.438 119.950 0.224 0.000 2.458 46 F HA 0.477 5.005 4.527 0.001 0.000 0.336 46 F C -0.249 175.569 175.800 0.030 0.000 1.114 46 F CA -1.012 57.158 58.000 0.283 0.000 0.987 46 F CB 1.012 40.144 39.000 0.220 0.000 1.130 46 F HN 0.302 nan 8.300 nan 0.000 0.458 47 F N 2.611 122.796 119.950 0.391 0.000 2.611 47 F HA 0.648 5.176 4.527 0.002 0.000 0.324 47 F C -0.654 175.271 175.800 0.208 0.000 1.061 47 F CA -0.893 57.252 58.000 0.242 0.000 0.954 47 F CB 1.998 41.110 39.000 0.186 0.000 1.301 47 F HN 0.132 nan 8.300 nan 0.000 0.482 48 L N 2.957 124.390 121.223 0.351 0.000 2.381 48 L HA 0.575 4.916 4.340 0.003 0.000 0.274 48 L C -1.238 175.754 176.870 0.203 0.000 0.988 48 L CA -0.417 54.564 54.840 0.234 0.000 0.824 48 L CB 1.991 44.134 42.059 0.141 0.000 1.263 48 L HN 0.460 nan 8.230 nan 0.000 0.410 49 I N 3.817 124.492 120.570 0.175 0.000 2.439 49 I HA 0.342 4.514 4.170 0.003 0.000 0.283 49 I C 0.688 176.902 176.117 0.162 0.000 1.023 49 I CA -0.559 60.803 61.300 0.103 0.000 1.100 49 I CB 1.848 39.799 38.000 -0.082 0.000 1.238 49 I HN 0.837 nan 8.210 nan 0.000 0.445 50 A N 4.635 127.536 122.820 0.135 0.000 2.783 50 A HA -0.131 4.191 4.320 0.003 0.000 0.292 50 A C 1.461 179.129 177.584 0.139 0.000 1.495 50 A CA 1.137 53.260 52.037 0.143 0.000 0.787 50 A CB -1.821 17.291 19.000 0.185 0.000 1.017 50 A HN 1.857 nan 8.150 nan 0.000 0.516 51 G N -2.970 105.906 108.800 0.127 0.000 2.179 51 G HA2 -0.220 3.742 3.960 0.003 0.000 0.260 51 G HA3 -0.220 3.742 3.960 0.003 0.000 0.260 51 G C 0.118 175.105 174.900 0.145 0.000 0.977 51 G CA 0.449 45.617 45.100 0.114 0.000 0.641 51 G HN 1.565 nan 8.290 nan 0.000 0.533 52 L N -0.216 121.120 121.223 0.189 0.000 2.276 52 L HA 0.453 4.795 4.340 0.003 0.000 0.286 52 L C 0.679 177.723 176.870 0.291 0.000 1.061 52 L CA -1.156 53.817 54.840 0.221 0.000 0.807 52 L CB 0.701 42.901 42.059 0.235 0.000 1.177 52 L HN 0.180 nan 8.230 nan 0.000 0.429 53 W N 6.415 127.754 121.300 0.065 0.000 2.605 53 W HA 0.287 4.949 4.660 0.003 0.000 0.327 53 W C -0.922 175.635 176.519 0.063 0.000 1.332 53 W CA -0.794 56.570 57.345 0.031 0.000 1.403 53 W CB 0.109 29.547 29.460 -0.036 0.000 1.452 53 W HN 0.210 nan 8.180 nan 0.000 0.503 54 I N 7.819 128.655 120.570 0.444 0.000 2.377 54 I HA 0.173 4.344 4.170 0.003 0.000 0.293 54 I C 0.030 176.339 176.117 0.321 0.000 0.987 54 I CA -1.018 60.443 61.300 0.267 0.000 1.185 54 I CB 0.676 38.824 38.000 0.245 0.000 1.341 54 I HN 0.374 nan 8.210 nan 0.000 0.455 55 C N 8.658 128.047 119.300 0.149 0.000 2.408 55 C HA 0.778 5.240 4.460 0.003 0.000 0.321 55 C C -0.142 174.997 174.990 0.249 0.000 1.245 55 C CA -0.513 58.648 59.018 0.238 0.000 1.523 55 C CB 0.171 27.908 27.740 -0.004 0.000 2.178 55 C HN 0.716 nan 8.230 nan 0.000 0.488 56 I N 4.129 124.911 120.570 0.353 0.000 2.509 56 I HA 0.774 4.945 4.170 0.003 0.000 0.293 56 I C -0.931 175.346 176.117 0.266 0.000 1.020 56 I CA -0.937 60.526 61.300 0.271 0.000 1.088 56 I CB 1.835 39.998 38.000 0.271 0.000 1.267 56 I HN 0.614 nan 8.210 nan 0.000 0.430 57 M N 4.816 124.538 119.600 0.204 0.000 2.518 57 M HA 0.370 4.851 4.480 0.003 0.000 0.300 57 M C -0.783 175.606 176.300 0.148 0.000 1.175 57 M CA -0.568 54.838 55.300 0.176 0.000 0.890 57 M CB 2.715 35.410 32.600 0.157 0.000 1.710 57 M HN 0.709 nan 8.290 nan 0.000 0.453 58 E N 1.196 121.472 120.200 0.127 0.000 2.373 58 E HA 0.690 5.041 4.350 0.003 0.000 0.267 58 E C -0.002 176.652 176.600 0.091 0.000 1.032 58 E CA -0.538 55.926 56.400 0.107 0.000 0.889 58 E CB 0.984 30.739 29.700 0.090 0.000 0.984 58 E HN 0.797 nan 8.360 nan 0.000 0.425 59 G N 1.968 110.816 108.800 0.081 0.000 2.325 59 G HA2 0.059 4.020 3.960 0.003 0.000 0.295 59 G HA3 0.059 4.020 3.960 0.003 0.000 0.295 59 G C -1.476 173.457 174.900 0.055 0.000 1.274 59 G CA -0.901 44.238 45.100 0.065 0.000 0.857 59 G HN 0.562 nan 8.290 nan 0.000 0.499 60 D N 0.709 121.134 120.400 0.041 0.000 2.399 60 D HA 0.414 5.055 4.640 0.003 0.000 0.241 60 D C 0.787 177.095 176.300 0.014 0.000 1.133 60 D CA 0.499 54.515 54.000 0.026 0.000 0.890 60 D CB 1.252 42.063 40.800 0.018 0.000 1.201 60 D HN 0.274 nan 8.370 nan 0.000 0.432 61 S N 0.623 116.319 115.700 -0.006 0.000 2.614 61 S HA 0.206 4.677 4.470 0.003 0.000 0.265 61 S C 0.670 175.229 174.600 -0.067 0.000 1.303 61 S CA -0.764 57.402 58.200 -0.056 0.000 1.000 61 S CB 0.610 63.783 63.200 -0.045 0.000 0.935 61 S HN 0.249 nan 8.310 nan 0.000 0.551 62 L N 2.020 123.162 121.223 -0.134 0.000 2.490 62 L HA 0.033 4.375 4.340 0.003 0.000 0.274 62 L C 1.655 178.498 176.870 -0.046 0.000 1.201 62 L CA 0.101 54.894 54.840 -0.080 0.000 0.869 62 L CB 0.181 42.180 42.059 -0.101 0.000 1.123 62 L HN 0.777 nan 8.230 nan 0.000 0.484 63 Q N 1.321 121.108 119.800 -0.022 0.000 2.297 63 Q HA 0.008 4.349 4.340 0.003 0.000 0.204 63 Q C -0.293 175.700 176.000 -0.011 0.000 0.962 63 Q CA 0.812 56.607 55.803 -0.014 0.000 0.879 63 Q CB 0.387 29.122 28.738 -0.006 0.000 0.947 63 Q HN 0.521 nan 8.270 nan 0.000 0.462 64 E N -0.277 119.919 120.200 -0.006 0.000 2.413 64 E HA 0.353 4.704 4.350 0.003 0.000 0.277 64 E C -1.053 175.560 176.600 0.022 0.000 0.958 64 E CA -0.556 55.845 56.400 0.002 0.000 0.779 64 E CB 1.463 31.167 29.700 0.006 0.000 1.278 64 E HN 0.030 nan 8.360 nan 0.000 0.456 65 R N 0.405 120.927 120.500 0.037 0.000 2.349 65 R HA 0.597 4.939 4.340 0.003 0.000 0.299 65 R C 0.173 176.539 176.300 0.110 0.000 1.027 65 R CA -0.236 55.928 56.100 0.107 0.000 0.958 65 R CB 1.201 31.579 30.300 0.131 0.000 1.047 65 R HN 0.641 nan 8.270 nan 0.000 0.468 66 T N -1.946 112.687 114.554 0.131 0.000 2.865 66 T HA 0.139 4.491 4.350 0.003 0.000 0.294 66 T C -0.133 174.670 174.700 0.172 0.000 1.119 66 T CA -0.707 61.468 62.100 0.125 0.000 1.007 66 T CB 0.855 69.770 68.868 0.078 0.000 1.225 66 T HN 0.558 nan 8.240 nan 0.000 0.515 67 Y N 1.127 121.446 120.300 0.032 0.000 2.529 67 Y HA 0.287 4.839 4.550 0.002 0.000 0.290 67 Y C 0.748 176.741 175.900 0.154 0.000 1.177 67 Y CA -0.728 57.405 58.100 0.055 0.000 1.305 67 Y CB -0.425 38.051 38.460 0.026 0.000 1.047 67 Y HN 0.548 nan 8.280 nan 0.000 0.522 68 N N 3.038 121.745 118.700 0.011 0.000 2.434 68 N HA -0.006 4.736 4.740 0.003 0.000 0.268 68 N C -0.592 174.823 175.510 -0.158 0.000 1.256 68 N CA 0.777 53.760 53.050 -0.112 0.000 0.914 68 N CB -0.010 38.430 38.487 -0.079 0.000 1.088 68 N HN 0.497 nan 8.380 nan 0.000 0.478 69 H N 0.071 118.912 119.070 -0.383 0.000 3.042 69 H HA 0.398 4.956 4.556 0.002 0.000 0.346 69 H C -1.044 174.048 175.328 -0.394 0.000 1.294 69 H CA -0.741 55.048 56.048 -0.432 0.000 1.141 69 H CB 0.683 30.149 29.762 -0.493 0.000 1.872 69 H HN 0.197 nan 8.280 nan 0.000 0.541 70 I N 1.465 121.814 120.570 -0.370 0.000 2.440 70 I HA 0.508 4.680 4.170 0.003 0.000 0.294 70 I C 0.174 176.180 176.117 -0.186 0.000 0.995 70 I CA -0.685 60.395 61.300 -0.367 0.000 1.306 70 I CB 1.528 39.311 38.000 -0.362 0.000 1.407 70 I HN 0.723 nan 8.210 nan 0.000 0.501 71 A N 6.729 129.388 122.820 -0.267 0.000 2.311 71 A HA 0.715 5.037 4.320 0.003 0.000 0.306 71 A C -0.987 176.481 177.584 -0.194 0.000 1.189 71 A CA -0.356 51.634 52.037 -0.078 0.000 0.791 71 A CB 0.408 19.383 19.000 -0.041 0.000 1.172 71 A HN 0.510 nan 8.150 nan 0.000 0.481 72 F N 0.666 120.687 119.950 0.120 0.000 2.378 72 F HA 0.506 5.035 4.527 0.002 0.000 0.325 72 F C 0.854 176.700 175.800 0.077 0.000 1.097 72 F CA 0.062 58.126 58.000 0.107 0.000 1.079 72 F CB 1.510 40.624 39.000 0.190 0.000 1.240 72 F HN 0.656 nan 8.300 nan 0.000 0.519 73 Q N 3.635 123.575 119.800 0.234 0.000 2.245 73 Q HA 0.705 5.046 4.340 0.003 0.000 0.256 73 Q C -1.024 175.017 176.000 0.068 0.000 0.942 73 Q CA -0.602 55.281 55.803 0.133 0.000 0.896 73 Q CB 1.573 30.376 28.738 0.108 0.000 1.272 73 Q HN 0.716 nan 8.270 nan 0.000 0.442 74 I N -1.193 119.375 120.570 -0.003 0.000 3.343 74 I HA 0.501 4.673 4.170 0.003 0.000 0.315 74 I C -1.042 175.069 176.117 -0.011 0.000 1.153 74 I CA -1.353 59.923 61.300 -0.039 0.000 0.952 74 I CB 2.053 39.944 38.000 -0.181 0.000 1.287 74 I HN 0.429 nan 8.210 nan 0.000 0.472 75 Q N 1.214 121.028 119.800 0.022 0.000 2.230 75 Q HA 0.267 4.608 4.340 0.003 0.000 0.248 75 Q C 0.890 176.890 176.000 0.000 0.000 0.915 75 Q CA -0.195 55.617 55.803 0.015 0.000 0.900 75 Q CB 1.823 30.582 28.738 0.035 0.000 1.229 75 Q HN 0.859 nan 8.270 nan 0.000 0.439 76 S N 2.110 117.799 115.700 -0.019 0.000 2.372 76 S HA -0.258 4.214 4.470 0.003 0.000 0.227 76 S C 1.109 175.706 174.600 -0.004 0.000 1.044 76 S CA 2.171 60.355 58.200 -0.027 0.000 1.050 76 S CB 0.215 63.400 63.200 -0.025 0.000 0.901 76 S HN 0.580 nan 8.310 nan 0.000 0.447 77 E N 1.614 121.818 120.200 0.007 0.000 2.019 77 E HA -0.209 4.143 4.350 0.003 0.000 0.208 77 E C 2.010 178.623 176.600 0.022 0.000 1.030 77 E CA 1.835 58.241 56.400 0.011 0.000 0.856 77 E CB -0.524 29.183 29.700 0.011 0.000 0.781 77 E HN 0.876 nan 8.360 nan 0.000 0.471 78 E N 1.357 121.585 120.200 0.046 0.000 2.501 78 E HA -0.129 4.223 4.350 0.003 0.000 0.203 78 E C 1.599 178.280 176.600 0.135 0.000 1.072 78 E CA 0.662 57.109 56.400 0.078 0.000 0.885 78 E CB -0.195 29.588 29.700 0.139 0.000 0.813 78 E HN 0.078 nan 8.360 nan 0.000 0.556 79 V N 2.088 122.050 119.914 0.080 0.000 2.392 79 V HA -0.247 3.874 4.120 0.003 0.000 0.249 79 V C 1.816 177.943 176.094 0.055 0.000 1.059 79 V CA 2.190 64.529 62.300 0.065 0.000 1.051 79 V CB -0.376 31.451 31.823 0.007 0.000 0.658 79 V HN 0.318 nan 8.190 nan 0.000 0.455 80 D N -0.863 119.552 120.400 0.024 0.000 2.194 80 D HA -0.115 4.527 4.640 0.003 0.000 0.204 80 D C 2.191 178.477 176.300 -0.023 0.000 0.964 80 D CA 0.638 54.639 54.000 0.001 0.000 0.846 80 D CB -0.030 40.766 40.800 -0.008 0.000 0.962 80 D HN 0.418 nan 8.370 nan 0.000 0.490 81 E N 0.740 120.917 120.200 -0.039 0.000 2.023 81 E HA -0.195 4.156 4.350 0.003 0.000 0.196 81 E C 2.040 178.528 176.600 -0.187 0.000 1.003 81 E CA 1.088 57.407 56.400 -0.135 0.000 0.809 81 E CB -0.339 29.242 29.700 -0.199 0.000 0.755 81 E HN 0.370 nan 8.360 nan 0.000 0.449 82 Y N 1.097 121.321 120.300 -0.128 0.000 2.181 82 Y HA -0.190 4.361 4.550 0.003 0.000 0.288 82 Y C 2.775 178.553 175.900 -0.204 0.000 1.146 82 Y CA 1.909 59.894 58.100 -0.191 0.000 1.164 82 Y CB -0.587 37.757 38.460 -0.194 0.000 0.982 82 Y HN 0.112 nan 8.280 nan 0.000 0.515 83 T N -0.401 114.160 114.554 0.010 0.000 2.665 83 T HA -0.288 4.063 4.350 0.003 0.000 0.268 83 T C 2.173 176.835 174.700 -0.063 0.000 1.035 83 T CA 2.001 64.083 62.100 -0.030 0.000 1.151 83 T CB -0.605 68.261 68.868 -0.003 0.000 0.862 83 T HN 0.624 nan 8.240 nan 0.000 0.438 84 E N 1.649 121.808 120.200 -0.069 0.000 2.072 84 E HA -0.038 4.314 4.350 0.003 0.000 0.190 84 E C 2.030 178.565 176.600 -0.110 0.000 0.982 84 E CA 1.268 57.623 56.400 -0.075 0.000 0.803 84 E CB -0.644 29.015 29.700 -0.070 0.000 0.755 84 E HN 0.578 nan 8.360 nan 0.000 0.453 85 R N -0.191 120.214 120.500 -0.158 0.000 2.103 85 R HA -0.087 4.255 4.340 0.003 0.000 0.242 85 R C 2.415 178.595 176.300 -0.199 0.000 1.142 85 R CA 1.801 57.782 56.100 -0.198 0.000 0.960 85 R CB -0.477 29.646 30.300 -0.294 0.000 0.858 85 R HN 0.494 nan 8.270 nan 0.000 0.439 86 I N 1.003 121.436 120.570 -0.229 0.000 2.286 86 I HA -0.201 3.971 4.170 0.003 0.000 0.245 86 I C 2.957 178.995 176.117 -0.133 0.000 1.104 86 I CA 1.639 62.776 61.300 -0.270 0.000 1.397 86 I CB -0.514 37.231 38.000 -0.426 0.000 1.072 86 I HN 0.284 nan 8.210 nan 0.000 0.417 87 K N 1.241 121.589 120.400 -0.086 0.000 2.063 87 K HA -0.086 4.236 4.320 0.003 0.000 0.208 87 K C 2.267 178.852 176.600 -0.024 0.000 1.048 87 K CA 1.546 57.816 56.287 -0.029 0.000 0.928 87 K CB -1.395 31.094 32.500 -0.019 0.000 0.713 87 K HN 0.462 nan 8.250 nan 0.000 0.442 88 A N 0.611 123.402 122.820 -0.049 0.000 1.978 88 A HA 0.028 4.350 4.320 0.003 0.000 0.220 88 A C 2.275 179.846 177.584 -0.023 0.000 1.170 88 A CA 1.534 53.547 52.037 -0.040 0.000 0.636 88 A CB -0.309 18.653 19.000 -0.063 0.000 0.810 88 A HN 0.461 nan 8.150 nan 0.000 0.448 89 L N -1.306 119.900 121.223 -0.029 0.000 2.591 89 L HA 0.199 4.541 4.340 0.003 0.000 0.228 89 L C 1.607 178.520 176.870 0.073 0.000 1.133 89 L CA 0.458 55.306 54.840 0.013 0.000 0.880 89 L CB -0.182 41.866 42.059 -0.019 0.000 1.033 89 L HN 0.556 nan 8.230 nan 0.000 0.450 90 G N 0.506 109.341 108.800 0.059 0.000 2.160 90 G HA2 -0.248 3.714 3.960 0.003 0.000 0.251 90 G HA3 -0.248 3.714 3.960 0.003 0.000 0.251 90 G C 0.156 175.143 174.900 0.144 0.000 1.008 90 G CA 0.118 45.273 45.100 0.091 0.000 0.724 90 G HN 0.124 nan 8.290 nan 0.000 0.514 91 V N 0.955 120.952 119.914 0.139 0.000 2.455 91 V HA 0.310 4.431 4.120 0.003 0.000 0.273 91 V C 1.029 177.253 176.094 0.216 0.000 1.045 91 V CA -0.170 62.259 62.300 0.216 0.000 0.976 91 V CB 1.524 33.458 31.823 0.185 0.000 0.993 91 V HN 0.558 nan 8.190 nan 0.000 0.475 92 E N 5.770 126.125 120.200 0.258 0.000 2.465 92 E HA 0.136 4.487 4.350 0.003 0.000 0.260 92 E C -0.614 176.188 176.600 0.336 0.000 0.980 92 E CA 0.124 56.672 56.400 0.247 0.000 0.927 92 E CB 0.479 30.307 29.700 0.213 0.000 0.934 92 E HN 0.616 nan 8.360 nan 0.000 0.459 93 M N 3.373 123.136 119.600 0.271 0.000 2.662 93 M HA 0.412 4.894 4.480 0.003 0.000 0.310 93 M C -0.432 176.036 176.300 0.281 0.000 1.204 93 M CA -1.070 54.416 55.300 0.310 0.000 0.891 93 M CB 2.240 34.974 32.600 0.222 0.000 1.732 93 M HN 0.289 nan 8.290 nan 0.000 0.467 94 K N 2.269 122.865 120.400 0.326 0.000 2.156 94 K HA 0.622 4.943 4.320 0.003 0.000 0.254 94 K C -2.369 174.374 176.600 0.238 0.000 0.950 94 K CA -1.488 54.956 56.287 0.261 0.000 0.849 94 K CB 1.311 33.966 32.500 0.257 0.000 1.100 94 K HN 0.450 nan 8.250 nan 0.000 0.434 95 P HA 0.118 nan 4.420 nan 0.000 0.272 95 P C -0.380 177.023 177.300 0.170 0.000 1.240 95 P CA -0.313 62.871 63.100 0.139 0.000 0.791 95 P CB 0.717 32.468 31.700 0.085 0.000 0.978 96 E N 0.551 120.854 120.200 0.171 0.000 2.418 96 E HA 0.028 4.380 4.350 0.003 0.000 0.261 96 E C 0.134 176.809 176.600 0.126 0.000 1.070 96 E CA -0.129 56.399 56.400 0.212 0.000 0.931 96 E CB 0.507 30.307 29.700 0.166 0.000 0.954 96 E HN 0.254 nan 8.360 nan 0.000 0.439 97 R N 3.039 123.618 120.500 0.133 0.000 2.549 97 R HA 0.322 4.663 4.340 0.003 0.000 0.267 97 R C -2.164 174.165 176.300 0.048 0.000 1.045 97 R CA -1.776 54.339 56.100 0.024 0.000 1.115 97 R CB -0.003 30.274 30.300 -0.037 0.000 1.121 97 R HN 0.415 nan 8.270 nan 0.000 0.543 98 P HA -0.024 nan 4.420 nan 0.000 0.265 98 P C -0.816 176.510 177.300 0.043 0.000 1.193 98 P CA 0.348 63.461 63.100 0.022 0.000 0.765 98 P CB 0.522 32.221 31.700 -0.000 0.000 0.823 99 R N 1.125 121.655 120.500 0.051 0.000 2.939 99 R HA 0.766 5.108 4.340 0.003 0.000 0.254 99 R C -0.900 175.427 176.300 0.046 0.000 1.123 99 R CA -1.039 55.099 56.100 0.062 0.000 1.020 99 R CB 0.867 31.215 30.300 0.080 0.000 1.206 99 R HN 0.197 nan 8.270 nan 0.000 0.491 100 V N 0.666 120.609 119.914 0.048 0.000 2.925 100 V HA 0.221 4.342 4.120 0.003 0.000 0.361 100 V C -0.630 175.486 176.094 0.036 0.000 1.361 100 V CA 1.068 63.390 62.300 0.036 0.000 1.184 100 V CB 0.135 31.976 31.823 0.031 0.000 1.245 100 V HN 1.060 nan 8.190 nan 0.000 0.575 101 Q N -0.707 119.116 119.800 0.040 0.000 3.072 101 Q HA 0.176 4.518 4.340 0.003 0.000 0.063 101 Q C 1.392 177.415 176.000 0.037 0.000 1.624 101 Q CA 1.508 57.332 55.803 0.035 0.000 0.332 101 Q CB -2.058 26.696 28.738 0.027 0.000 0.594 101 Q HN 2.276 nan 8.270 nan 0.000 0.321 102 G N 0.650 109.474 108.800 0.041 0.000 2.436 102 G HA2 -0.098 3.863 3.960 0.003 0.000 0.204 102 G HA3 -0.098 3.863 3.960 0.003 0.000 0.204 102 G C 0.273 175.209 174.900 0.061 0.000 1.026 102 G CA 0.434 45.559 45.100 0.042 0.000 0.658 102 G HN 1.588 nan 8.290 nan 0.000 0.499 103 E N 1.282 121.529 120.200 0.078 0.000 2.373 103 E HA 0.468 4.819 4.350 0.003 0.000 0.267 103 E C 1.365 178.039 176.600 0.123 0.000 1.032 103 E CA -0.144 56.332 56.400 0.127 0.000 0.889 103 E CB 0.907 30.691 29.700 0.138 0.000 0.984 103 E HN 0.455 nan 8.360 nan 0.000 0.425 104 G N 2.305 111.195 108.800 0.149 0.000 2.467 104 G HA2 0.052 4.013 3.960 0.003 0.000 0.243 104 G HA3 0.052 4.013 3.960 0.003 0.000 0.243 104 G C -0.049 174.835 174.900 -0.026 0.000 1.521 104 G CA -0.338 44.737 45.100 -0.041 0.000 1.055 104 G HN 0.284 nan 8.290 nan 0.000 0.553 105 R N -0.918 119.485 120.500 -0.161 0.000 2.670 105 R HA 0.636 4.978 4.340 0.003 0.000 0.289 105 R C -0.891 175.356 176.300 -0.088 0.000 0.965 105 R CA -0.508 55.558 56.100 -0.056 0.000 0.899 105 R CB 1.721 31.995 30.300 -0.043 0.000 1.173 105 R HN 0.410 nan 8.270 nan 0.000 0.456 106 S N 1.515 117.216 115.700 0.002 0.000 2.638 106 S HA 0.701 5.172 4.470 0.003 0.000 0.302 106 S C -0.262 174.194 174.600 -0.241 0.000 1.096 106 S CA -0.669 57.459 58.200 -0.119 0.000 0.953 106 S CB 1.772 64.862 63.200 -0.184 0.000 1.107 106 S HN 0.407 nan 8.310 nan 0.000 0.503 107 I N 1.975 122.327 120.570 -0.363 0.000 2.512 107 I HA 0.381 4.553 4.170 0.003 0.000 0.287 107 I C -1.760 174.246 176.117 -0.185 0.000 1.069 107 I CA -0.575 60.635 61.300 -0.151 0.000 1.056 107 I CB 1.461 39.479 38.000 0.029 0.000 1.229 107 I HN 0.568 nan 8.210 nan 0.000 0.429 108 Y N 6.628 127.091 120.300 0.272 0.000 2.364 108 Y HA 0.712 5.264 4.550 0.002 0.000 0.340 108 Y C -0.303 175.790 175.900 0.321 0.000 0.975 108 Y CA -0.972 57.217 58.100 0.149 0.000 1.089 108 Y CB 1.548 40.024 38.460 0.026 0.000 1.192 108 Y HN 0.432 nan 8.280 nan 0.000 0.454 109 F N -0.354 119.708 119.950 0.186 0.000 2.668 109 F HA 0.744 5.273 4.527 0.003 0.000 0.309 109 F C -2.044 173.880 175.800 0.208 0.000 1.117 109 F CA -1.897 56.252 58.000 0.248 0.000 0.951 109 F CB 1.243 40.380 39.000 0.228 0.000 1.323 109 F HN 0.226 nan 8.300 nan 0.000 0.451 110 Y N 0.884 121.412 120.300 0.379 0.000 2.534 110 Y HA 0.439 4.990 4.550 0.002 0.000 0.329 110 Y C 0.180 176.182 175.900 0.169 0.000 1.154 110 Y CA -0.754 57.503 58.100 0.261 0.000 1.192 110 Y CB 1.034 39.576 38.460 0.137 0.000 1.275 110 Y HN 0.750 nan 8.280 nan 0.000 0.491 111 D N -0.434 119.991 120.400 0.042 0.000 2.511 111 D HA 0.131 4.772 4.640 0.003 0.000 0.283 111 D C -0.035 175.909 176.300 -0.593 0.000 1.198 111 D CA -0.352 53.081 54.000 -0.945 0.000 1.097 111 D CB -0.016 40.225 40.800 -0.931 0.000 1.160 111 D HN 0.424 nan 8.370 nan 0.000 0.589 112 F N -1.378 118.448 119.950 -0.208 0.000 2.732 112 F HA 0.275 4.803 4.527 0.002 0.000 0.303 112 F C 0.346 176.113 175.800 -0.056 0.000 1.110 112 F CA -0.343 57.613 58.000 -0.073 0.000 1.355 112 F CB 0.083 39.049 39.000 -0.057 0.000 1.081 112 F HN 0.033 nan 8.300 nan 0.000 0.565 113 D N -0.710 119.688 120.400 -0.003 0.000 2.623 113 D HA 0.110 4.752 4.640 0.003 0.000 0.252 113 D C -0.105 176.054 176.300 -0.235 0.000 1.294 113 D CA -0.067 53.868 54.000 -0.107 0.000 0.824 113 D CB -0.057 40.648 40.800 -0.158 0.000 1.070 113 D HN -0.109 nan 8.370 nan 0.000 0.487 114 N N 0.773 119.436 118.700 -0.062 0.000 2.776 114 N HA -0.192 4.550 4.740 0.003 0.000 0.250 114 N C -1.155 174.396 175.510 0.069 0.000 1.112 114 N CA 0.646 53.716 53.050 0.035 0.000 0.733 114 N CB -1.791 36.679 38.487 -0.028 0.000 1.097 114 N HN 0.563 nan 8.380 nan 0.000 0.558 115 H N -0.101 119.041 119.070 0.121 0.000 2.517 115 H HA 0.407 4.964 4.556 0.002 0.000 0.317 115 H C 0.373 175.570 175.328 -0.219 0.000 1.080 115 H CA -0.853 55.146 56.048 -0.081 0.000 1.301 115 H CB 1.192 30.893 29.762 -0.102 0.000 1.425 115 H HN 0.096 nan 8.280 nan 0.000 0.471 116 L N 4.244 125.270 121.223 -0.328 0.000 2.326 116 L HA 0.364 4.706 4.340 0.003 0.000 0.278 116 L C -1.491 174.974 176.870 -0.674 0.000 1.092 116 L CA 0.142 54.577 54.840 -0.675 0.000 0.810 116 L CB -0.067 41.613 42.059 -0.632 0.000 1.153 116 L HN 0.434 nan 8.230 nan 0.000 0.439 117 F N 2.837 122.460 119.950 -0.544 0.000 2.579 117 F HA 0.614 5.142 4.527 0.002 0.000 0.324 117 F C -0.057 175.409 175.800 -0.556 0.000 1.058 117 F CA -0.577 57.136 58.000 -0.478 0.000 0.944 117 F CB 1.844 40.501 39.000 -0.571 0.000 1.245 117 F HN 0.496 nan 8.300 nan 0.000 0.477 118 E N 2.021 122.237 120.200 0.026 0.000 2.314 118 E HA 0.568 4.920 4.350 0.003 0.000 0.272 118 E C -1.978 174.758 176.600 0.225 0.000 0.884 118 E CA -0.626 55.788 56.400 0.023 0.000 0.753 118 E CB 2.025 31.758 29.700 0.055 0.000 1.213 118 E HN 0.597 nan 8.360 nan 0.000 0.432 119 L N 3.916 125.236 121.223 0.162 0.000 2.343 119 L HA 0.410 4.752 4.340 0.003 0.000 0.278 119 L C -0.774 176.124 176.870 0.046 0.000 0.996 119 L CA -0.803 54.111 54.840 0.125 0.000 0.831 119 L CB 1.388 43.440 42.059 -0.012 0.000 1.232 119 L HN 0.565 nan 8.230 nan 0.000 0.413 120 H N 2.729 121.788 119.070 -0.018 0.000 2.469 120 H HA 0.687 5.245 4.556 0.003 0.000 0.342 120 H C -0.692 174.626 175.328 -0.016 0.000 1.115 120 H CA -0.397 55.634 56.048 -0.028 0.000 1.204 120 H CB 1.898 31.658 29.762 -0.003 0.000 1.492 120 H HN 0.631 nan 8.280 nan 0.000 0.499 121 A N 3.641 126.100 122.820 -0.603 0.000 2.256 121 A HA 0.682 5.003 4.320 0.003 0.000 0.317 121 A C -0.208 177.063 177.584 -0.523 0.000 1.318 121 A CA 0.087 51.898 52.037 -0.377 0.000 0.894 121 A CB -0.213 18.652 19.000 -0.224 0.000 1.165 121 A HN 1.162 nan 8.150 nan 0.000 0.525 122 G N 1.617 110.290 108.800 -0.213 0.000 2.326 122 G HA2 0.483 4.444 3.960 0.003 0.000 0.299 122 G HA3 0.483 4.444 3.960 0.003 0.000 0.299 122 G C -0.412 174.563 174.900 0.126 0.000 1.643 122 G CA -0.225 44.851 45.100 -0.041 0.000 0.916 122 G HN 1.523 nan 8.290 nan 0.000 0.700 123 T N 0.304 114.908 114.554 0.083 0.000 2.816 123 T HA 0.504 4.855 4.350 0.003 0.000 0.282 123 T C 1.695 176.443 174.700 0.080 0.000 0.993 123 T CA 0.158 62.304 62.100 0.077 0.000 0.994 123 T CB 1.464 70.359 68.868 0.045 0.000 1.025 123 T HN 1.365 nan 8.240 nan 0.000 0.529 124 L N 0.602 121.854 121.223 0.049 0.000 2.056 124 L HA 0.057 4.399 4.340 0.003 0.000 0.207 124 L C 2.423 179.310 176.870 0.028 0.000 1.078 124 L CA 1.851 56.708 54.840 0.029 0.000 0.749 124 L CB -1.347 40.715 42.059 0.005 0.000 0.901 124 L HN 0.751 nan 8.230 nan 0.000 0.433 125 E N 0.340 120.555 120.200 0.025 0.000 2.097 125 E HA -0.247 4.104 4.350 0.003 0.000 0.196 125 E C 2.143 178.759 176.600 0.027 0.000 1.000 125 E CA 1.849 58.261 56.400 0.021 0.000 0.804 125 E CB -0.295 29.416 29.700 0.018 0.000 0.740 125 E HN 0.627 nan 8.360 nan 0.000 0.454 126 E N -0.206 120.016 120.200 0.036 0.000 2.110 126 E HA -0.204 4.148 4.350 0.003 0.000 0.193 126 E C 2.122 178.751 176.600 0.048 0.000 0.988 126 E CA 0.977 57.400 56.400 0.040 0.000 0.804 126 E CB -0.058 29.669 29.700 0.044 0.000 0.745 126 E HN -0.035 nan 8.360 nan 0.000 0.458 127 R N 1.183 121.719 120.500 0.060 0.000 2.081 127 R HA -0.072 4.270 4.340 0.003 0.000 0.235 127 R C 0.828 177.151 176.300 0.037 0.000 1.131 127 R CA 0.981 57.117 56.100 0.060 0.000 0.960 127 R CB -0.359 29.974 30.300 0.055 0.000 0.856 127 R HN 0.069 nan 8.270 nan 0.000 0.436 128 L N 1.783 123.022 121.223 0.027 0.000 2.391 128 L HA 0.176 4.517 4.340 0.003 0.000 0.249 128 L C 0.192 177.072 176.870 0.017 0.000 1.308 128 L CA -0.021 54.830 54.840 0.018 0.000 1.209 128 L CB 0.120 42.186 42.059 0.011 0.000 1.401 128 L HN -0.059 nan 8.230 nan 0.000 0.416 129 K N 2.244 122.656 120.400 0.020 0.000 2.965 129 K HA 0.176 4.497 4.320 0.003 0.000 0.216 129 K C 0.221 176.830 176.600 0.015 0.000 1.164 129 K CA -0.192 56.106 56.287 0.017 0.000 1.153 129 K CB 0.095 32.608 32.500 0.021 0.000 1.045 129 K HN 0.462 nan 8.250 nan 0.000 0.460 130 R N 0.000 120.507 120.500 0.012 0.000 2.786 130 R HA 0.000 4.342 4.340 0.003 0.000 0.208 130 R CA 0.000 56.106 56.100 0.010 0.000 0.921 130 R CB 0.000 30.305 30.300 0.009 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535